3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C17H22ClN5O2S — CID 110262982

IUPAC3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCN1CCc2nnc(C3CCCN3S(=O)(=O)c3ccccc3Cl)n2CC1
InChIInChI=1S/C17H22ClN5O2S/c1-21-10-8-16-19-20-17(22(16)12-11-21)14-6-4-9-23(14)26(24,25)15-7-3-2-5-13(15)18/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyDJYVJSDXCGEGFR-UHFFFAOYSA-N
MW395.92 g/mol
LogP1.95
Rot. Bonds3

About 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 110262982) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID110262982
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCN1CCc2nnc(C3CCCN3S(=O)(=O)c3ccccc3Cl)n2CC1
InChIInChI=1S/C17H22ClN5O2S/c1-21-10-8-16-19-20-17(22(16)12-11-21)14-6-4-9-23(14)26(24,25)15-7-3-2-5-13(15)18/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyDJYVJSDXCGEGFR-UHFFFAOYSA-N
XLogP1.95
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622236
3-[(2R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95832965
3-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 47034047
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46667151
3-[(2R)-1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 97253238
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46452501
1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 95840026
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55487842
3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 75396604
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 110262982) is 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CN1CCc2nnc(C3CCCN3S(=O)(=O)c3ccccc3Cl)n2CC1.
What is the InChIKey of 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is DJYVJSDXCGEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-21-10-8-16-19-20-17(22(16)12-11-21)14-6-4-9-23(14)26(24,25)15-7-3-2-5-13(15)18/h2-3,5,7,14H,4,6,8-12H2,1H3.
What are the key properties of 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 395.92 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 110262982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).